CID 198721

[(2s,3s,5s,6s,8r,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3s)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Structural Information

Molecular Formula
C36H46N2O10
SMILES
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H]([C@@H]6C[C@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI
InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20-,21-,23-,24-,26+,28+,29-,32?,33-,34+,35?,36?/m0/s1
InChIKey
VBFGMIUWGBSAGV-NWERHFLCSA-N
Compound name
[(2S,3S,5S,6S,8R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.31525 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.32253 241.1
[M+Na]+ 689.30447 243.1
[M-H]- 665.30797 244.1
[M+NH4]+ 684.34907 254.1
[M+K]+ 705.27841 240.0
[M+H-H2O]+ 649.31251 233.8
[M+HCOO]- 711.31345 236.0
[M+CH3COO]- 725.32910 243.2
[M+Na-2H]- 687.28992 267.0
[M]+ 666.31470 245.1
[M]- 666.31580 245.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.